MMsINC Database Search


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MMsINC code: MMs01849842

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)CCCCC

InChI:

InChI=1/C21H24N2O/c1-4-5-6-11-20-22-18-10-8-7-9-17(18)21(24)23(20)19-13-12-15(2)14-16(19)3/h7-10,12-14H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2812 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -6.2985	SlogP: 5.57414	Reactive groups: 0

Topological Properties
Globularity: 0.133621	Sterimol/B1: 3.97984	Sterimol/B2: 4.41549	Sterimol/B3: 7.32768
Sterimol/B4: 7.77956	Sterimol/L: 14.5029

Surface and Volume Properties
Accessible surface: 612.737	Positive charged surface: 396.41	Negative charged surface: 216.327	Volume: 339.375
Hydrophobic surface: 558.394	Hydrophilic surface: 54.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.